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	hartrees
Energy at 0K	-192.746570
Energy at 298.15K	-192.752180
Nuclear repulsion energy	147.688954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3638	3303	80.32
2	A	3392	3080	17.30
3	A	3323	3017	6.68
4	A	3294	2991	9.20
5	A	2396	2176	12.06
6	A	1623	1474	0.54
7	A	1488	1351	4.90
8	A	1300	1180	1.61
9	A	1217	1105	0.78
10	A	1168	1061	3.14
11	A	1027	932	24.46
12	A	861	782	2.36
13	A	808	734	29.59
14	A	802	728	15.44
15	A	545	495	12.36
16	A	223	203	1.61
17	A	3377	3066	0.17
18	A	3285	2983	19.77
19	A	1563	1419	2.11
20	A	1290	1171	0.63
21	A	1216	1104	0.70
22	A	1183	1074	3.51
23	A	1004	911	7.54
24	A	884	803	10.22
25	A	758	688	47.29
26	A	568	515	4.54
27	A	230	209	1.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.635	0.000
C2	-1.084	-0.331	0.000
H3	-0.329	1.666	0.000
C4	1.275	0.333	0.747
C5	1.275	0.333	-0.747
C6	-1.978	-1.122	0.000
H7	-2.773	-1.827	0.000
H8	1.751	1.156	1.264
H9	1.336	-0.619	1.257
H10	1.751	1.156	-1.264
H11	1.336	-0.619	-1.257

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4515	1.0822	1.5080	1.5080	2.6454	3.7087	2.2214	2.2218	2.2214	2.2218
C2	1.4515		2.1343	2.5611	2.5611	1.1940	2.2572	3.4412	2.7414	3.4412	2.7414
H3	1.0822	2.1343		2.2153	2.2153	3.2388	4.2633	2.4871	3.0939	2.4871	3.0939
C4	1.5080	2.5611	2.2153		1.4941	3.6402	4.6486	1.0822	1.0815	2.2242	2.2195
C5	1.5080	2.5611	2.2153	1.4941		3.6402	4.6486	2.2242	2.2195	1.0822	1.0815
C6	2.6454	1.1940	3.2388	3.6402	3.6402		1.0633	4.5485	3.5791	4.5485	3.5791
H7	3.7087	2.2572	4.2633	4.6486	4.6486	1.0633		5.5647	4.4636	5.5647	4.4636
H8	2.2214	3.4412	2.4871	1.0822	2.2242	4.5485	5.5647		1.8226	2.5273	3.1106
H9	2.2218	2.7414	3.0939	1.0815	2.2195	3.5791	4.4636	1.8226		3.1106	2.5142
H10	2.2214	3.4412	2.4871	2.2242	1.0822	4.5485	5.5647	2.5273	3.1106		1.8226
H11	2.2218	2.7414	3.0939	2.2195	1.0815	3.5791	4.4636	3.1106	2.5142	1.8226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.810	C1	C4	C5	60.305
C1	C4	H8	117.152	C1	C4	H9	117.235
C1	C5	C4	60.305	C1	C5	H10	117.152
C1	C5	H11	117.235	C2	C1	H3	113.994
C2	C1	C4	119.843	C2	C1	C5	119.843
C2	C6	H7	179.977	H3	C1	C4	116.623
H3	C1	C5	116.623	C4	C1	C5	59.390
C4	C5	H10	118.516	C4	C5	H11	118.141
C5	C4	H8	118.516	C5	C4	H9	118.141
H8	C4	H9	114.778	H10	C5	H11	114.778

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: HF/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken	CHELPG
1	C	-0.207	0.054
2	C	0.301	-0.001
3	H	0.056	0.070
4	C	-0.020	-0.170
5	C	-0.020	-0.170
6	C	-0.363	-0.412
7	H	0.039	0.275
8	H	0.050	0.082
9	H	0.057	0.095
10	H	0.050	0.082
11	H	0.057	0.095

	x	y	z	Total
	0.763	0.361	0.000	0.844
CHELPG
AIM
ESP

	x	y	z
x	8.610	2.142	0.000
y	2.142	6.721	0.000
z	0.000	0.000	5.486

<r²>	120.497
(<r²>)^1/2	10.977

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)